Computational materials science
Which statement about the interatomic potentials used in molecular dynamics is correct?
- AThe Lennard-Jones potential is a pair potential depending only on the distance between two atoms, and it also describes metallic bonding and the directionality of covalent bonds well
- BThe embedded atom method (EAM) potential adds an embedding energy that depends on the electron density created by the surrounding atoms, describing the many-body nature of metallic bonding
- CFor covalent crystals such as silicon, a pair potential that does not depend on bond angles is the most suitable
Show answer and explanation
Answer: B. The embedded atom method (EAM) potential adds an embedding energy that depends on the electron density created by the surrounding atoms, describing the many-body nature of metallic bonding
The Lennard-Jones potential is a pair potential depending only on the distance between two atoms; it describes weak, non-directional bonding such as that of the noble gases well, but not the properties of metals or covalent bonds. In metals, the many-body effect, in which the bond strength of an atom changes with the number of surrounding atoms, is large, and EAM adds this as a function of the electron density created by the surrounding atoms. With pair potentials alone, the Cauchy relation C₁₂ = C₄₄ between the elastic constants always holds for an unstressed FCC or BCC crystal, in which every atom sits at a center of symmetry, but many metals do not satisfy it. In covalent bonding the bond angle matters, so the Stillinger–Weber and Tersoff potentials, which include angular terms, are used. Machine-learning potentials trained on DFT results are also widely used.